5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione

C15H16BrN3O3 — CID 119416655

IUPAC5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCCNCC1
InChIInChI=1S/C15H16BrN3O3/c16-10-2-3-11-12(8-10)15(22)19(14(11)21)9-13(20)18-6-1-4-17-5-7-18/h2-3,8,17H,1,4-7,9H2
InChIKeyPPUXGGOYNHQTLX-UHFFFAOYSA-N
MW366.22 g/mol
LogP0.87
Rot. Bonds2

About 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione

5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 119416655) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID119416655
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCCNCC1
InChIInChI=1S/C15H16BrN3O3/c16-10-2-3-11-12(8-10)15(22)19(14(11)21)9-13(20)18-6-1-4-17-5-7-18/h2-3,8,17H,1,4-7,9H2
InChIKeyPPUXGGOYNHQTLX-UHFFFAOYSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119471985
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440
2-(2-oxo-2-piperazin-1-ylethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303544
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 119397116
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxamide
CID 110838742

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione (CID 119416655) is 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCCNCC1.
What is the InChIKey of 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is PPUXGGOYNHQTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c16-10-2-3-11-12(8-10)15(22)19(14(11)21)9-13(20)18-6-1-4-17-5-7-18/h2-3,8,17H,1,4-7,9H2.
What are the key properties of 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione?
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 366.22 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 119416655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).